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首页> 外文期刊>Physica, B. Condensed Matter >Probing the magnetic and structural properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag-12 cage
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Probing the magnetic and structural properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag-12 cage

机译：探索包裹在二十面体Ag-12笼中的3d，4d，5d杂质的磁性和结构性质

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摘要

The geometries, electronic, and magnetic properties of the 3d, 4d, 5d impurities encapsulated in an icosahedral Ag-12 cage have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. The general features of the properties of 3d, 4d, 5d transition-metal atoms doped Ag-12 Clusters are probed and compared. It is found that the most stable structure for all M@Ag-12 clusters (M = 3d, 4d and 5d transition-metal atoms) is the icosahedral structure with I-h symmetries, in which the transition-meta I atom is located in the center of the Ag-12 cage. All doped clusters show larger relative binding energies compared with pure icosahedral Ag-13 cluster, indicating that doping by 3d, 4d, 5d transition-metal atoms could stabilize the Ag-12 icosahedron and form a new binary alloy cluster. The calculation of the magnetic properties demonstrates that the magnetic moments of M@Ag-12 clusters vary from 0 to 4 mu(B) by doping different transition-metal atom into Ag-12 icosahedron, suggesting that the transition-metal-doped Ag-12 clusters could have potential utility in new nanomaterials as building blocks with tunable magnetic properties.
机译：通过使用相对论全电子密度泛函理论和广义梯度近似，系统地研究了包裹在二十面体Ag-12笼中的3d，4d，5d杂质的几何形状，电子和磁性。探索并比较了掺杂3d，4d，5d过渡金属原子的Ag-12团簇的一般特性。发现所有M @ Ag-12团簇（M = 3d，4d和5d过渡金属原子）最稳定的结构是具有Ih对称性的二十面体结构，其中过渡金属I原子位于中心Ag-12笼子。与纯的二十面体Ag-13团簇相比，所有掺杂的团簇均具有更大的相对结合能，表明通过3d，4d，5d过渡金属原子的掺杂可以稳定Ag-12二十面体并形成新的二元合金团簇。磁性能的计算表明，通过将不同的过渡金属原子掺杂到Ag-12二十面体中，M @ Ag-12团簇的磁矩在0到4 mu（B）之间变化，这表明过渡金属掺杂的Ag- 12个团簇在新的纳米材料中具有潜在的实用性，可作为具有可调磁性能的构建基块。

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